Adsorption properties of organosulfur compounds on zeolite clusters: A density functional theory calculation study

Doohwan Lee, Jongseob Kim, Hyun Chul Lee, Kang Hee Lee, Eun Duck Park, Hee Chul Woo

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18 Scopus citations

Abstract

The effects of cations of zeolite for the adsorption of organosulfur compounds were investigated by using density functional theory calculations. The binding energies of tetrahydrothiophene (C4H8S, THT), dimethyl sulfide (C2H6S, DMS), tert-butylmercaptan (C 4H10S, TBM), hydrogen sulfide (H2S), and carbonyl sulfide (COS) on the zeolite model clusters [X(HO)3SiOAl(OH) 3, X = H+, Na+ and Ag+] were obtained and compared with those of H2O, CO2, and C 1-C3 light hydrocarbons. Compared to the H+ and Na+ cations, the Ag+ cation induces much stronger binding of THT, DMS, TBM, and H2S over H2O suggesting great enhancements in the adsorption selectivity. The order of binding energies of these sulfur compounds is THT > DMS > TBM > H2S > COS, and it does not depend on the cation types. These results agree well with the experimental adsorption uptake and selectivity properties of AgNaY zeolites for organosulfur compounds.

Original languageEnglish
Pages (from-to)18955-18962
Number of pages8
JournalJournal of Physical Chemistry C
Volume112
Issue number48
DOIs
StatePublished - 4 Dec 2008

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